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	hartrees
Energy at 0K	-29.054159
Energy at 298.15K	-29.062089
HF Energy	-29.054159
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	49.778369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3463	3344	5.39
2	A₁	3072	2967	52.23
3	A₁	1679	1621	42.48
4	A₁	1475	1425	0.16
5	A₁	1079	1042	37.61
6	A₁	856	826	0.33
7	A₁	442	427	5.54
8	A₂	3556	3434	0.00
9	A₂	1386	1338	0.00
10	A₂	1060	1024	0.00
11	A₂	262	253	0.00
12	B₁	3555	3433	2.08
13	B₁	3118	3011	41.25
14	B₁	1357	1310	0.49
15	B₁	835	807	0.48
16	B₁	389	376	117.21
17	B₂	3464	3345	0.08
18	B₂	1671	1613	4.05
19	B₂	1382	1335	24.68
20	B₂	1055	1019	101.33
21	B₂	782	755	416.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.559
N2	0.000	1.281	-0.185
N3	0.000	-1.281	-0.185
H4	0.889	0.000	1.213
H5	-0.889	0.000	1.213
H6	0.823	1.334	-0.796
H7	-0.823	1.334	-0.796
H8	-0.823	-1.334	-0.796
H9	0.823	-1.334	-0.796

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4818	1.4818	1.1034	1.1034	2.0717	2.0717	2.0717	2.0717
N2	1.4818		2.5624	2.0944	2.0944	1.0259	1.0259	2.8086	2.8086
N3	1.4818	2.5624		2.0944	2.0944	2.8086	2.8086	1.0259	1.0259
H4	1.1034	2.0944	2.0944		1.7780	2.4120	2.9569	2.9569	2.4120
H5	1.1034	2.0944	2.0944	1.7780		2.9569	2.4120	2.4120	2.9569
H6	2.0717	1.0259	2.8086	2.4120	2.9569		1.6456	3.1345	2.6678
H7	2.0717	1.0259	2.8086	2.9569	2.4120	1.6456		2.6678	3.1345
H8	2.0717	2.8086	1.0259	2.9569	2.4120	3.1345	2.6678		1.6456
H9	2.0717	2.8086	1.0259	2.4120	2.9569	2.6678	3.1345	1.6456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.083	C1	N2	H7	110.083
C1	N3	H8	110.083	C1	N3	H9	110.083
N2	C1	N3	119.680	N2	C1	H4	107.313
N2	C1	H5	107.313	N3	C1	H4	107.313
N3	C1	H5	107.313	H4	C1	H5	107.356
H6	N2	H7	106.653	H8	N3	H9	106.653

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.441
2	N	-0.458
3	N	-0.458
4	H	0.185
5	H	0.185
6	H	0.247
7	H	0.247
8	H	0.247
9	H	0.247

<r²>	47.603
(<r²>)^1/2	6.899

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)